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BioLiP

PDB CCD ID: 893
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N3 O4
InChI: InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
InChIKey: VEGKZYFYGCWXMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC
OpenEye OEToolkits 1.5.0CCOc1c(ccc(n1)C(=O)NCc2cc(ccc2OC)OC)C#N
CACTVS 3.341CCOc1nc(ccc1C#N)C(=O)NCc2cc(OC)ccc2OC
Name:5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE;
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE;
5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
ChEMBL: CHEMBL209740
DrugBank: DB07276
ZINC: ZINC000014960015
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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